2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O4S — CID 132665015

IUPAC2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1OCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
InChIInChI=1S/C22H28N2O4S/c1-16-10-11-19(29(26,27)24-12-6-7-13-24)14-20(16)22(25)23-18(3)15-28-21-9-5-4-8-17(21)2/h4-5,8-11,14,18H,6-7,12-13,15H2,1-3H3,(H,23,25)
InChIKeyIPSDAFXYVLUNJK-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.29
Rot. Bonds7

About 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 132665015) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID132665015
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1OCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
InChIInChI=1S/C22H28N2O4S/c1-16-10-11-19(29(26,27)24-12-6-7-13-24)14-20(16)22(25)23-18(3)15-28-21-9-5-4-8-17(21)2/h4-5,8-11,14,18H,6-7,12-13,15H2,1-3H3,(H,23,25)
InChIKeyIPSDAFXYVLUNJK-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94623525
5-(azepan-1-ylsulfonyl)-2-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882561
2,5-dimethyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]benzamide
CID 100614435
2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969062
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100675979
1-(4-fluorophenyl)sulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 100652699
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
N-[3-(2-fluorophenoxy)propyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24517770
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
4-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 132669528
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682822
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 132665015) is 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccccc1OCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C.
What is the InChIKey of 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IPSDAFXYVLUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-10-11-19(29(26,27)24-12-6-7-13-24)14-20(16)22(25)23-18(3)15-28-21-9-5-4-8-17(21)2/h4-5,8-11,14,18H,6-7,12-13,15H2,1-3H3,(H,23,25).
What are the key properties of 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 132665015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).